4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide

C21H18F2N4O2 — CID 155794619

IUPAC4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2ccccc2)cn1
InChIInChI=1S/C21H18F2N4O2/c22-16-9-15-6-7-18(20(28)26-19(15)17(23)10-16)25-21(29)27-12-14(11-24-27)8-13-4-2-1-3-5-13/h1-5,9-12,18H,6-8H2,(H,25,29)(H,26,28)
InChIKeyQXKXCVVROQVZCE-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.26
Rot. Bonds3

About 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide

4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide (PubChem CID 155794619) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide
PubChem CID155794619
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide
SMILESO=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2ccccc2)cn1
InChIInChI=1S/C21H18F2N4O2/c22-16-9-15-6-7-18(20(28)26-19(15)17(23)10-16)25-21(29)27-12-14(11-24-27)8-13-4-2-1-3-5-13/h1-5,9-12,18H,6-8H2,(H,25,29)(H,26,28)
InChIKeyQXKXCVVROQVZCE-UHFFFAOYSA-N
XLogP3.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The IUPAC name of 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide (CID 155794619) is 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide is O=C1Nc2c(F)cc(F)cc2CCC1NC(=O)n1cc(Cc2ccccc2)cn1.
What is the InChIKey of 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide?
The InChIKey is QXKXCVVROQVZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-16-9-15-6-7-18(20(28)26-19(15)17(23)10-16)25-21(29)27-12-14(11-24-27)8-13-4-2-1-3-5-13/h1-5,9-12,18H,6-8H2,(H,25,29)(H,26,28).
What are the key properties of 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide?
4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)pyrazole-1-carboxamide is sourced from PubChem (CID 155794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).